3-(1H-benzimidazol-2-ylsulfanyl)-4-(2-ethylhexylamino)-4-oxidanylidene-butanoic acid

Systemtic Name: 3-(1H-benzimidazol-2-ylsulfanyl)-4-(2-ethylhexylamino)-4-oxidanylidene-butanoic acid Openeye Name: 3-(1H-benzimidazol-2-ylsulfanyl)-4-(2-ethylhexylamino)-4-oxo-butanoic acid CAS Name: 3-(1H-benzimidazol-2-ylthio)-4-(2-ethylhexylamino)-4-oxobutanoic acid IUPAC Name: 3-(1H-benzimidazol-2-ylsulfanyl)-4-(2-ethylhexylamino)-4-oxobutanoic acid Traditional Name: 3-(1H-benzimidazol-2-ylthio)-4-(2-ethylhexylamino)-4-keto-butyric acid Formula: C19H27N3O3S MolecularWeight: 377.50098

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC(=O)C(CC(=O)O)SC1=NC2=CC=CC=C2N1

Isomeric SMILES

CCCCC(CC)CNC(=O)C(CC(=O)O)SC1=NC2=CC=CC=C2N1

InChI

InChI=1S/C19H27N3O3S/c1-3-5-8-13(4-2)12-20-18(25)16(11-17(23)24)26-19-21-14-9-6-7-10-15(14)22-19/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)